GENERAL INFO

Title: 000275253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5ClN2OS3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2145.81262525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8474 1.2102 -0.7673 1.6647

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6444 -120.0041 -119.0119 -4.2278 1.2827 3.4488

JOB |

Energies

Energy Value Units
SCF Done: -2145.81259891 Eh
Zero-point correction 0.116868 Eh
Thermal correction to Energy 0.131520 Eh
Thermal correction to Enthalpy 0.132465 Eh
Thermal correction to Gibbs Free Energy 0.071305 Eh
Sum of electronic and zero-point Energies -2145.695731 Eh
Sum of electronic and thermal Energies -2145.681078 Eh
Sum of electronic and thermal Enthalpies -2145.680134 Eh
Sum of electronic and thermal Free Energies -2145.741294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8475 1.4327 0.0054 1.6646

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2375 -121.7042 -116.2198 4.8944 0.1110 -0.1754

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